CID 493852

Chembl83932

Structural Information

Molecular Formula
C14H24N2O4
SMILES
CCCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C14H24N2O4/c1-3-4-5-6-20-12-8-10(14(18)19)7-11(15)13(12)16-9(2)17/h8,11-13H,3-7,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKey
QDTOXMHZBDQZIZ-YNEHKIRRSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-pentoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

77
Patents

284.1736 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.180876 167.7
[M+Na]+ 307.162818 171.4
[M-H]- 283.166324 168.7
[M+NH4]+ 302.207423 182.1
[M+K]+ 323.136758 169.6
[M+H-H2O]+ 267.170860 160.9
[M+HCOO]- 329.171801 186.8
[M+CH3COO]- 343.187451 205.6
[M+Na-2H]- 305.148266 165.9
[M]+ 284.17305142 166.3
[M]- 284.17414858 166.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe